! Pwscf input file created with ciftopw.py ! Compound: CaCuSn &control calculation = 'bands' prefix = 'CaCuSn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.5454063630931181 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9257663955378191 celldm(5) = -0.7785971816622185 celldm(6) = 0.7043635772000377 nat = 18 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 274.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 -0.00724691 0.00724691 0.00724691 1.0 -0.01449382 0.01449382 0.01449382 1.0 -0.02174073 0.02174073 0.02174073 1.0 -0.02898764 0.02898764 0.02898764 1.0 -0.03623455 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